MMsINC Database Search


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MMsINC code: MMs00501745

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(CC)c1cc(ccc1OCC)CCC(=O)C

InChI:

InChI=1/C14H20O3/c1-4-16-13-9-8-12(7-6-11(3)15)10-14(13)17-5-2/h8-10H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5758 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.39572	SlogP: 3.00557	Reactive groups: 1

Topological Properties
Globularity: 0.0614103	Sterimol/B1: 2.47497	Sterimol/B2: 2.82146	Sterimol/B3: 3.70639
Sterimol/B4: 8.41475	Sterimol/L: 15.2593

Surface and Volume Properties
Accessible surface: 521.537	Positive charged surface: 364.764	Negative charged surface: 156.773	Volume: 249.125
Hydrophobic surface: 424.687	Hydrophilic surface: 96.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.